Chemical
computations were performed to investigate stabilities and properties for
tautomers of 5–fluorouracil (5FU). In addition to optimized properties, nuclear
magnetic resonance (NMR) parameters were calculated for all atoms of the stabilized
structures. Di–keto form of 5FU is the most stable structure and keto–enol and
di–enol structural forms are tautomeric structures. According to the results, the
polar and non-polar solvents media and tautomeric forms are both important in
characterizing 5FU structures.
5–Fluorouracil; Tautomer; Chemical computations; Density functional theory; Chemical shift
Konular | Kimya Mühendisliği |
---|---|
Bölüm | Research Article |
Yazarlar | |
Yayımlanma Tarihi | 15 Haziran 2017 |
Gönderilme Tarihi | 4 Mayıs 2017 |
Yayımlandığı Sayı | Yıl 2017 Cilt: 1 Sayı: 1 |
Journal Full Title: Turkish Computational and Theoretical Chemistry
Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)